2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C139H87N9 — CID 167669997

About 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 167669997) has the molecular formula C139H87N9 and a molecular weight of 1883.29 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167669997
• Molecular Formula: C139H87N9
• Molecular Weight: 1883.29 g/mol
• Exact Mass: 1881.71
• IUPAC Name: 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc6c(ccc7ccc8ccccc8c76)c6ccccc56)cc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3)nc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(ccc6ccc7ccccc7c65)c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C49H31N3.C47H29N3.C43H27N3/c1-3-12-32(13-4-1)38-17-11-18-39(30-38)49-51-47(36-15-5-2-6-16-36)50-48(52-49)37-26-23-34(24-27-37)44-31-45-43(41-20-9-10-21-42(41)44)29-28-35-25-22-33-14-7-8-19-40(33)46(35)45;1-2-12-33(13-3-1)45-48-46(50-47(49-45)37-23-18-30-10-4-5-14-35(30)28-37)34-21-19-32(20-22-34)43-29-36-15-7-9-17-39(36)44-41-25-24-31-11-6-8-16-38(31)40(41)26-27-42(43)44;1-3-13-30(14-4-1)41-44-42(31-15-5-2-6-16-31)46-43(45-41)33-18-11-17-32(26-33)38-27-39-37(35-20-9-10-21-36(35)38)25-24-29-23-22-28-12-7-8-19-34(28)40(29)39/h1-31H;1-29H;1-27H
• InChIKey: TYPVDENCZVIQBD-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1883.29
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 167669997) is 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc6c(ccc7ccc8ccccc8c76)c6ccccc56)cc4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3)nc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(ccc6ccc7ccccc7c65)c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is TYPVDENCZVIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C47H29N3.C43H27N3/c1-3-12-32(13-4-1)38-17-11-18-39(30-38)49-51-47(36-15-5-2-6-16-36)50-48(52-49)37-26-23-34(24-27-37)44-31-45-43(41-20-9-10-21-42(41)44)29-28-35-25-22-33-14-7-8-19-40(33)46(35)45;1-2-12-33(13-3-1)45-48-46(50-47(49-45)37-23-18-30-10-4-5-14-35(30)28-37)34-21-19-32(20-22-34)43-29-36-15-7-9-17-39(36)44-41-25-24-31-11-6-8-16-38(31)40(41)26-27-42(43)44;1-3-13-30(14-4-1)41-44-42(31-15-5-2-6-16-31)46-43(45-41)33-18-11-17-32(26-33)38-27-39-37(35-20-9-10-21-36(35)38)25-24-29-23-22-28-12-7-8-19-34(28)40(29)39/h1-31H;1-29H;1-27H.

What are the key properties of 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 1883.29 g/mol, XLogP of 36.28, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-[4-(10-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167669997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).